Structure Database (LMSD)

Common Name
Camelliaside C
Systematic Name
Synonyms
  • Kaempferol 3-O-beta-D-galactopyranosyl-(1-2)-beta-D-glucopyranoside
  • 2''-O-beta-D-Galactopyranosylastragalin
LM ID
LMPK12111730
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Camellia sinensis (#4442)
Magnoliopsida (#3398)
Isolation of camelliaside C from "tea seed cake" and inhibitory effects of its derivatives on arachidonate 5-lipoxygenase.,
Chem Pharm Bull (Tokyo), 1993
Pubmed ID: 8370116

String Representations

InChiKey (Click to copy)
LKZDFKLGDGSGEO-MUKUJDNJSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17+,18-,20+,21+,22-,25-,26+,27+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0006
PubChem CID
5488766

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.68
Topological Polar Surface Area 273.57
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.91
Molar Refractivity 146.15

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Created at
-
Updated at
9th Jan 2022